1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene

C18H24OS — CID 162473984

IUPAC1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene
SMILESCCOCCSc1ccc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C18H24OS/c1-5-19-12-13-20-17-11-10-16(18(2,3)4)14-8-6-7-9-15(14)17/h6-11H,5,12-13H2,1-4H3
InChIKeyARTQFULUJSLXJG-UHFFFAOYSA-N
MW288.46 g/mol
LogP5.27
Rot. Bonds5

About 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene

1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene (PubChem CID 162473984) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene
PubChem CID162473984
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene
SMILESCCOCCSc1ccc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C18H24OS/c1-5-19-12-13-20-17-11-10-16(18(2,3)4)14-8-6-7-9-15(14)17/h6-11H,5,12-13H2,1-4H3
InChIKeyARTQFULUJSLXJG-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene?
The IUPAC name of 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene (CID 162473984) is 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene.
What is the SMILES notation for 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene?
The canonical SMILES for 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene is CCOCCSc1ccc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene?
The InChIKey is ARTQFULUJSLXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24OS/c1-5-19-12-13-20-17-11-10-16(18(2,3)4)14-8-6-7-9-15(14)17/h6-11H,5,12-13H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene?
1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene has a molecular weight of 288.46 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-ethoxyethylsulfanyl)naphthalene is sourced from PubChem (CID 162473984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).